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1232815-50-7 | Pyrrolo[2,1-f][1,2,4]triazin-4(1H)-one, 2-(methylthio)-
CAS No: 1232815-50-7 Catalog No: AG000K96 MDL No:MFCD22421715
Product Description
Catalog Number:
AG000K96
Chemical Name:
Pyrrolo[2,1-f][1,2,4]triazin-4(1H)-one, 2-(methylthio)-
CAS Number:
1232815-50-7
Molecular Formula:
C7H7N3OS
Molecular Weight:
181.2150
MDL Number:
MFCD22421715
IUPAC Name:
2-methylsulfanyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
InChI:
InChI=1S/C7H7N3OS/c1-12-7-8-6(11)5-3-2-4-10(5)9-7/h2-4H,1H3,(H,8,9,11)
InChI Key:
FBQWUZRBCRGRAU-UHFFFAOYSA-N
SMILES:
CSc1nc(=O)c2n([nH]1)ccc2
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.031g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
181.213g/mol
Monoisotopic Mass:
181.031g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
71.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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